4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid

C16H13N5O2 — CID 172977638

IUPAC4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H13N5O2/c17-9-14(15(18)19)21-20-13-3-1-2-12(8-13)10-4-6-11(7-5-10)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-14+
InChIKeyWEVAAVLXRGCLDB-KGENOOAVSA-N
MW307.31 g/mol
LogP2.28
Rot. Bonds5

About 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid

4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid (PubChem CID 172977638) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
PubChem CID172977638
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H13N5O2/c17-9-14(15(18)19)21-20-13-3-1-2-12(8-13)10-4-6-11(7-5-10)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-14+
InChIKeyWEVAAVLXRGCLDB-KGENOOAVSA-N
XLogP2.28
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[3-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
CID 172931896
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-2-imino-N-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]ethanimidoyl cyanide
CID 172979286
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980221

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid (CID 172977638) is 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid?
The InChIKey is WEVAAVLXRGCLDB-KGENOOAVSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-9-14(15(18)19)21-20-13-3-1-2-12(8-13)10-4-6-11(7-5-10)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-14+.
What are the key properties of 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid?
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid is sourced from PubChem (CID 172977638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).